HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P212121 (19) | 7.310 | 10.732 | 14.155 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.004 | 10.287 | 13.850 | 90.00 | 90.00 | 90.00 | -730.764 eV | 1.75% | Download CIF |
| MACE-OFF | P212121 (19) | 7.178 | 10.348 | 14.067 | 90.00 | 90.00 | 90.00 | -110597.587 kJ/mol | 1.00% | Download CIF |
| UMA Best | P212121 (19) | 7.316 | 10.740 | 14.166 | 90.00 | 90.00 | 90.00 | -723.296 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.995 | 10.319 | 13.832 | 90.00 | 90.00 | 90.00 | -730.734 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.237 | 10.537 | 14.031 | 90.00 | 90.00 | 90.00 | -110597.405 kJ/mol | 0.62% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.350 | 10.714 | 14.169 | 90.00 | 90.00 | 90.00 | -723.134 eV | 0.14% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.